Description of hard-sphere crystals and crystal-fluid interfaces: A comparison between density functional approaches and a phase-field crystal model

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 86, Issue 2, 2012, Pages

  Oettel, M ^a,b   Dorosz, S ^c   Berghoff, M ^d   Nestler, B ^d   Schilling, T ^c  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b HEINRICH HEINE UNIVERSITY   (Germany)

^c UNIVERSITY OF LUXEMBOURG   (Luxembourg)

^d KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL MODELS; CRYSTALLINE PHASE; CRYSTALLIZATION PROCESS; DENSITY FIELDS; DENSITY-FUNCTIONAL APPROACH; FREE PARAMETERS; FUNDAMENTAL MEASURE THEORIES; HARD SPHERES; HARD-SPHERE CRYSTALS; MICROSCOPIC DESCRIPTION; MONODISPERSE; ORDER PARAMETER; ORDER-PARAMETER PROFILE; PHASE FIELDS; SECOND-ORDER TAYLOR EXPANSION; TAYLOR EXPANSIONS; TEST SYSTEMS; VACANCY CONCENTRATION;

SURFACE TENSION;

DENSITY FUNCTIONAL THEORY;

EID: 84865599879     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.86.021404     Document Type: Article

References (40)

1. H. Emmerich, Adv. Phys. ADPHAH 0001-8732 10.1080/00018730701822522 57, 1 (2008). (Pubitemid 351584583)
2. J. J. Hoyt, M. Asta, and A. Karma, Mat. Science Eng. R MIGIEA 0927-796X 10.1016/S0927-796X(03)00036-6 41, 121 (2003).
3. G. I. Toth and L. Granasy, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp8097439 113, 5141 (2009).
4. B. Laird, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1391481 115, 2887 (2001). (Pubitemid 32796727)
5. H. Emmerich, H. Löwen, R. Wittkowski, T. Gruhn, G. I. Tóth, G. Tegze, and L. Gránásy, arXiv: 1207.0257.
6. N. Goldenfeld, B. P. Athreya, and J. A. Dantzig, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.72.020601 72, 020601 (2005). (Pubitemid 41522010)
7. A. J. Archer and M. Rauscher, J. Phys. A: Math. Gen. 1361-6447 10.1088/0305-4470/37/40/001 37, 9325 (2004). (Pubitemid 39393296)
8. R. Evans, Adv. Phys. ADPHAH 0001-8732 10.1080/00018737900101365 28, 143 (1979).
9. T. V. Ramakrishnan and M. Yussouff, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.19.2775 19, 2775 (1979).
10. M. Oettel, S. Görig, A. Härtel, H. Löwen, M. Radu, and T. Schilling, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.82.051404 82, 051404 (2010).
11. A. Jaatinen, C. V. Achim, K. R. Elder, and T. Ala-Nissila, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.80.031602 80, 031602 (2009).
12. P. Hopkins, A. Fortini, A. J. Archer, and M. Schmidt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3511719 133, 224505 (2010).
13. S. L. Singh, A. S. Bharadwaj, and Y. Singh, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.83.051506 83, 051506 (2011).
14. K. R. Elder and M. Grant, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.70.051605 70, 051605 (2004). (Pubitemid 40086502)
15. S. A. Brazovskii, ZhETF 68, 175 (1975)
16. S. A. Brazovskii, [Sov. Phys. JETP 41, 85 (1975)].
17. J. Swift and P. C. Hohenberg, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.15.319 15, 319 (1977).
18. G. Gompper and S. Zschocke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.46.4836 46, 4836 (1992).
19. A. Jaatinen and T. Ala-Nissila, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/20/205402 22, 205402 (2010).
20. Y. Rosenfeld, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.63. 980 63, 980 (1989).
21. P. Tarazona, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.694 84, 694 (2000).
22. P. Tarazona, J. A. Cuesta, and Y. Martinez-Raton, in Theory and Simulation of Hard-Sphere Fluids and Related Systems, edited by, A. Mulero, Lecture Notes in Physics 753 (Springer, Berlin, 2008), pp. 247-382.
23. R. Roth, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/ 6/063102 22, 063102 (2010).
24. H. Hansen-Goos and R. Roth, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/37/002 18, 8413 (2006). (Pubitemid 44335718)
25. T. Zykova-Timan, J. Horbach, and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3455504 133, 014705 (2010).
26. R. L. Davidchack, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3514144 133, 234701 (2010).
27. S. K. Kwak, Y. Cahyana, and J. K. Singh, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2889924 128, 134514 (2008). (Pubitemid 351503060)
28. A. Härtel, M. Oettel, R. E. Rozas, S. U. Egelhaaf, J. Horbach, and H. Löwen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.226101 108, 226101 (2012).
29. L. A. Fernandez, V. Martin-Mayor, B. Seoane, and P. Verrocchio, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.165701 108, 165701 (2012).
30. M. Oettel, H. Hansen-Goos, P. Bryk, and R. Roth, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/85/36003 85, 36003 (2009).
31. V. Botan, F. Pesth, T. Schilling, and M. Oettel, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.79.061402 79, 061402 (2009).
32. R. D. Groot, J. P. van der Eerden, and N. M. Faber, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.453155 87, 2263 (1987).
33. G. L. Jones and U. Mohanty, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978500100981 54, 1241 (1985).
34. K.-A. Wu and A. Karma, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.76. 184107 76, 184107 (2007).
35. A. D. J. Haymet, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.445308 78, 4641 (1983).
36. K. A. Wu, A. Karma, J. J. Hoyt, and M. Asta, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.73.094101 73, 094101 (2006). (Pubitemid 43327457)
37. M. Oettel, arXiv: 1203.3756 [cond-mat.soft].
38. K.-A. Wu, A. Adland, and A. Karma, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.81.061601 81, 061601 (2010).
39. P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(80)80396-4 73, 393 (1980).
40. S. Tang, R. Backofen, J. Wang, Y. Zhou, A. Voigt, and Y. M. Yu, J. Cryst. Growth JCRGAE 0022-0248 10.1016/j.jcrysgro.2011.08.027 334, 146 (2011).